Downloads

Software We Develop

• OptaDOS For high-quality density of states, EELS and XANES.
• matador Our structure dataabse and data tool.
• ilustrado Our Genetic Algorithm program.
• Our BitBucket

Group Theses Library

• “Ab Initio Prediction of Metal Phosphide Anode Materials for Lithium and Beyond Lithium Batteries”, Angela F Harper, (2018) MPhil
• “First Principles Structure Prediction of Extreme Nanowires”, Jamie M Wynn, (2018) PhD
• “Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries”, Martin D.Mayo, (2017) PhD
• “A Stochastic Approach To Condensed Matter Physics”, Andrew J. Morris, (2009) PhD

Open-Access Data

Electrodes

• “Research data supporting “Structural Evolution of Electrochemically Lithiated MoS2 Nanosheets and the Role of Carbon Additive in Li-Ion Batteries” Data
• “Research data supporting: “(De)Sodiation via Helical Phosphorus Intermediates in High Capacity Anodes for Sodium-ion Batteries” Data
• “Research data supporting “Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach”” Data

Molecular Crystals

• “Raw data for the study of colour properties of fluorescein in the solid state” Data
• “Research data supporting “Experimental and theoretical evaluation of the stability of true MOF polymorphs explains their mechanochemical interconversions” Data

Encapsulated Nanotubes

• “Research data supporting ‘Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches” Data
• “Research data supporting “Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes” Data

Links to Software we use

• CASTEP
• AIRSS
• check2xsf